4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole

C13H8N8O2S — CID 122189487

IUPAC4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1
InChIInChI=1S/C13H8N8O2S/c22-21(23)11-4-2-1-3-9(11)10-7-24-13(15-10)20-6-8(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19)
InChIKeyXBTOPUQWHMBYJV-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.08
Rot. Bonds4

About 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole

4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 122189487) has the molecular formula C13H8N8O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
PubChem CID122189487
Molecular FormulaC13H8N8O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1
InChIInChI=1S/C13H8N8O2S/c22-21(23)11-4-2-1-3-9(11)10-7-24-13(15-10)20-6-8(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19)
InChIKeyXBTOPUQWHMBYJV-UHFFFAOYSA-N
XLogP2.08
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189482
4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580337
4-(4-methylphenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189478
4-(3-chlorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189479
4-(4-chlorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189480
4-(2-chlorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189481
4-(3-fluorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189483
4-(2-fluorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189484
4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189485
4-(3-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189486
4-(3-methylphenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189488
4-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189489

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole (CID 122189487) is 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole is O=[N+]([O-])c1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1.
What is the InChIKey of 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is XBTOPUQWHMBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8O2S/c22-21(23)11-4-2-1-3-9(11)10-7-24-13(15-10)20-6-8(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19).
What are the key properties of 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 340.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 122189487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).